tefuryltrione_CONF405_octanol

Title:	tefuryltrione_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376502
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF405_octanol
Cl	1.281602	0.415535	-1.274595
S	-3.859958	-1.016513	0.271005
O	-1.613378	4.038862	-1.726952
O	-2.128265	1.727341	0.205148
O	1.651626	-0.660355	1.977302
O	4.685436	-2.885048	-0.813771
O	2.243278	-3.207168	-1.175331
O	-4.390203	-0.070234	-0.705027
O	-4.471728	-2.343808	0.318359
C	-2.102106	4.126359	-0.390681
C	-0.885010	4.418156	0.480229
C	0.014244	5.186384	-0.479139
C	-0.259887	4.467256	-1.790414
C	-2.896215	2.888665	-0.017079
C	3.069541	-1.706258	0.426766
C	5.152019	0.022910	1.291255
C	3.950241	-0.118585	2.206027
C	5.544793	-1.333101	0.732792
C	2.782481	-0.811652	1.549581
C	4.384146	-2.004134	0.089278
C	2.016408	-2.323203	-0.343914
C	-1.230751	-0.316099	-0.520225
C	-1.697525	1.050694	-0.952531
C	0.584851	-1.917619	-0.185529
C	-2.095512	-1.275702	0.028422
C	0.111263	-0.680358	-0.609978
C	-0.307358	-2.846902	0.312699
C	-1.646284	-2.524099	0.429132
C	-3.972053	-0.323296	1.901454
H	-2.808443	4.967374	-0.328574
H	-1.149630	4.981053	1.375257
H	-0.399568	3.492541	0.797944
H	1.068098	5.159916	-0.202309
H	-0.290958	6.233589	-0.539912
H	-0.124555	5.105825	-2.666879
H	0.403303	3.601216	-1.906781
H	-3.411889	3.095476	0.924415
H	-3.670773	2.707274	-0.773156
H	4.919325	0.704192	0.469230
H	5.991374	0.456272	1.834601
H	3.608924	0.849055	2.577267
H	4.221864	-0.711557	3.087635
H	5.906619	-1.986699	1.535610
H	6.355614	-1.256403	0.006031
H	-2.499457	0.960491	-1.689346
H	-0.883959	1.578346	-1.446234
H	0.040534	-3.820897	0.630053
H	-2.327805	-3.258758	0.833249
H	-3.427141	0.614359	1.948152
H	-3.565017	-1.033566	2.619124
H	-5.030023	-0.156230	2.108358
H	3.829520	-3.274322	-1.163017

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.735624
S2	O9	1.462264
S2	C25	1.799804
S2	O8	1.459192
S2	C29	1.775241
O3	C13	1.421086
O3	C10	1.425528
O4	C23	1.408406
O4	C14	1.409896
O5	C19	1.218470
O6	C20	1.297028
O6	H52	1.003045
O7	C21	1.234552
C10	C14	1.517259
C10	H30	1.100034
C10	C11	1.524779
C11	H31	1.089932
C11	H32	1.092410
C11	C12	1.522898
C12	C13	1.520439
C12	H33	1.089928
C12	H34	1.092465
C13	H36	1.096990
C13	H35	1.092829
C14	H37	1.093207
C14	H38	1.097495
C15	C20	1.389538
C15	C19	1.464048
C15	C21	1.443488
C16	H39	1.092711
C16	C17	1.516937
C16	H40	1.089745
C16	C18	1.518196
C17	H42	1.096644
C17	H41	1.091166
C17	C19	1.508286
C18	C20	1.487110
C18	H43	1.096643
C18	H44	1.091556
C21	C24	1.496309
C22	C23	1.507611
C22	C25	1.403447
C22	C26	1.393464
C23	H46	1.088140
C23	H45	1.092762
C24	C26	1.391135
C24	C27	1.381244
C25	C28	1.385954
C27	C28	1.382202
C27	H47	1.081854
C28	H48	1.080512
C29	H49	1.085498
C29	H51	1.090881
C29	H50	1.088674

Solvation input


CPCM Dielectric	-0.04725637Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10569478	Eh
Nuclear Repulsion	3374.88405603	Eh
Electronic Energy	-5535.98975081	Eh
One Electron Energy	-9680.91012728	Eh
Two Electron Energy	4144.92037647	Eh
Potential Energy	-4315.16774590	Eh
Kinetic Energy	2154.06205112	Eh
Virial Ratio	2.00326994
Dispersion correction	-0.031396726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10820	-1.19231	3.91589
y	26.41749	-24.98190	1.43560
z	11.41380	-9.12189	2.29191
μ [Debye]			12.09638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10569478	Eh
Final Single Point Energy	-2161.1370915
CPCM Dielectric	-0.04725637	Eh
Nuclear Repulsion	3374.88405603	Eh
Dispersion correction	-0.031396726	Eh

Report data

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